[(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid

C33H38BClN6O2 — CID 58967238

IUPAC[(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccccc2)C1
InChIInChI=1S/C33H38BClN6O2/c1-34(43)40-19-20-41(32-29-13-12-28(35)21-27(29)11-10-26-9-5-14-37-31(26)32)30(23-40)33(42)39(22-25-7-3-2-4-8-25)17-6-16-38-18-15-36-24-38/h2-5,7-9,12-15,18,21,24,30,32,43H,6,10-11,16-17,19-20,22-23H2,1H3/t30-,32?/m1/s1
InChIKeyZWNKVTGWLHNSQI-VETVTEPKSA-N
MW596.97 g/mol
LogP4.34
Rot. Bonds9

About [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid

[(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid (PubChem CID 58967238) has the molecular formula C33H38BClN6O2 and a molecular weight of 596.97 g/mol. Its IUPAC name is [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid
PubChem CID58967238
Molecular FormulaC33H38BClN6O2
Molecular Weight596.97 g/mol
Exact Mass596.28
IUPAC Name[(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccccc2)C1
InChIInChI=1S/C33H38BClN6O2/c1-34(43)40-19-20-41(32-29-13-12-28(35)21-27(29)11-10-26-9-5-14-37-31(26)32)30(23-40)33(42)39(22-25-7-3-2-4-8-25)17-6-16-38-18-15-36-24-38/h2-5,7-9,12-15,18,21,24,30,32,43H,6,10-11,16-17,19-20,22-23H2,1H3/t30-,32?/m1/s1
InChIKeyZWNKVTGWLHNSQI-VETVTEPKSA-N
XLogP4.34
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
The IUPAC name of [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid (CID 58967238) is [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccccc2)C1.
What is the InChIKey of [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
The InChIKey is ZWNKVTGWLHNSQI-VETVTEPKSA-N. The full InChI is InChI=1S/C33H38BClN6O2/c1-34(43)40-19-20-41(32-29-13-12-28(35)21-27(29)11-10-26-9-5-14-37-31(26)32)30(23-40)33(42)39(22-25-7-3-2-4-8-25)17-6-16-38-18-15-36-24-38/h2-5,7-9,12-15,18,21,24,30,32,43H,6,10-11,16-17,19-20,22-23H2,1H3/t30-,32?/m1/s1.
What are the key properties of [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
[(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid has a molecular weight of 596.97 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[benzyl(3-imidazol-1-ylpropyl)carbamoyl]-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 58967238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).